Information card for entry 1551625

Structure parameters

• Formula: C75 H69 N9 O6 S3
• Calculated formula: C75 H69 N9 O6 S3
• SMILES: c12ccc(c3cc(CCC)c(C(c4ccc(cc4)N(=O)=O)=c4c(CCC)cc(c5ccc(c6cc(CCC)c(C(c7ccc(cc7)N(=O)=O)=c7c(CCC)cc(c8ccc(c9cc(CCC)c(C(c%10ccc(cc%10)N(=O)=O)=c%10c(CCC)cc1n%10)[nH]9)s8)n7)[nH]6)s5)n4)[nH]3)s2
• Title of publication: <i>p</i>-Nitrophenyl[36]trithianonaphyrin(1.0.0.1.0.0.1.0.0) with a Weak Antiaromatic Character
• Authors of publication: ISHIMARU, Yoshihiro; SHIMOYAMA, Naoyuki; SHIBA, Haruaki; FUJIHARA, Takashi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Journal issue: 0
• Pages of publication: 21
• a: 24.986 ± 0.004 Å
• b: 23.548 ± 0.004 Å
• c: 13.762 ± 0.002 Å
• α: 90°
• β: 101.358 ± 0.002°
• γ: 90°
• Cell volume: 7939 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1709
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No